============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 15 0.900 -22.006 -2.601 0.039 -99.200 -91.000 TRP 19 1.040 -15.527 -2.215 -3.997 -99.200 -91.000 TRP6 19 1.020 -14.478 -0.069 -3.778 -99.200 -91.000 PHE 25 1.000 -18.048 8.342 -12.177 -99.200 -91.000 PHE 26 1.000 -8.339 6.220 -11.727 -99.200 -91.000 TYR 30 0.840 -6.931 20.323 -13.887 -99.200 -91.000 PHE 32 1.000 -13.502 13.402 -7.686 -99.200 -91.000 PHE 33 1.000 -6.332 18.280 -7.070 -99.200 -91.000 HIS 35 0.900 -17.476 20.328 -7.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlfA6 SER 23 H 0.00 -0.20 0.19 -0.55 8.46 7.91 2rlfA6 SER 23 HA 0.00 0.01 0.15 -0.75 4.49 3.90 2rlfA6 SER 23 HB2 0.00 -0.04 -0.06 -0.04 3.95 3.81 2rlfA6 SER 23 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.88 2rlfA6 ASP 24 H 0.00 -0.09 0.09 -0.55 8.40 7.86 2rlfA6 ASP 24 HA 0.00 0.05 0.41 -0.75 4.63 4.34 2rlfA6 ASP 24 HB2 0.00 0.03 -0.08 -0.04 2.71 2.62 2rlfA6 ASP 24 HB3 0.00 0.17 0.17 -0.04 2.70 3.00 2rlfA6 PRO 25 HA 0.01 0.06 0.27 -0.51 4.44 4.27 2rlfA6 PRO 25 HB2 0.00 0.06 -0.05 -0.04 2.28 2.25 2rlfA6 PRO 25 HB3 0.00 0.06 0.08 -0.04 2.02 2.13 2rlfA6 PRO 25 HG2 0.00 0.09 0.04 -0.04 2.03 2.13 2rlfA6 PRO 25 HG3 0.00 0.08 0.03 -0.04 2.03 2.11 2rlfA6 PRO 25 HD2 0.00 0.13 0.17 -0.04 3.68 3.94 2rlfA6 PRO 25 HD3 0.00 0.03 0.03 -0.04 3.65 3.67 2rlfA6 LEU 26 H 0.00 -0.00 -1.08 -0.55 8.37 6.74 2rlfA6 LEU 26 HA 0.01 0.04 0.33 -0.75 4.35 3.97 2rlfA6 LEU 26 HB2 0.00 -0.02 0.07 -0.04 1.64 1.66 2rlfA6 LEU 26 HB3 0.00 0.05 0.09 -0.04 1.64 1.74 2rlfA6 LEU 26 HG 0.01 -0.00 -0.12 -0.04 1.64 1.49 2rlfA6 LEU 26 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 2rlfA6 LEU 26 HD23 0.00 0.01 -0.01 -0.04 0.89 0.86 2rlfA6 VAL 27 H 0.01 0.51 -0.07 -0.55 8.24 8.13 2rlfA6 VAL 27 HA 0.01 0.05 0.50 -0.75 4.13 3.94 2rlfA6 VAL 27 HB 0.01 0.05 0.11 -0.04 2.12 2.24 2rlfA6 VAL 27 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.91 2rlfA6 VAL 27 HG23 0.00 0.03 0.08 -0.04 0.95 1.02 2rlfA6 VAL 28 H 0.01 0.13 -0.14 -0.55 8.24 7.69 2rlfA6 VAL 28 HA 0.01 0.01 0.36 -0.75 4.13 3.76 2rlfA6 VAL 28 HB 0.01 0.10 0.20 -0.04 2.12 2.39 2rlfA6 VAL 28 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.88 2rlfA6 VAL 28 HG23 0.01 -0.00 0.04 -0.04 0.95 0.95 2rlfA6 ALA 29 H 0.01 0.63 -0.23 -0.55 8.40 8.27 2rlfA6 ALA 29 HA 0.01 0.01 0.42 -0.75 4.34 4.03 2rlfA6 ALA 29 HB3 0.01 0.03 0.07 -0.04 1.41 1.47 2rlfA6 ALA 30 H 0.01 0.37 -0.26 -0.55 8.40 7.98 2rlfA6 ALA 30 HA 0.02 0.02 0.50 -0.75 4.34 4.12 2rlfA6 ALA 30 HB3 0.01 0.01 0.18 -0.04 1.41 1.58 2rlfA6 SER 31 H 0.01 0.70 0.11 -0.55 8.46 8.74 2rlfA6 SER 31 HA 0.02 0.00 0.39 -0.75 4.49 4.15 2rlfA6 SER 31 HB2 0.01 0.06 0.03 -0.04 3.95 4.01 2rlfA6 SER 31 HB3 0.01 -0.02 0.09 -0.04 3.93 3.96 2rlfA6 ILE 32 H 0.02 0.47 -0.41 -0.55 8.25 7.78 2rlfA6 ILE 32 HA 0.02 0.01 0.50 -0.75 4.18 3.95 2rlfA6 ILE 32 HB 0.02 0.13 0.19 -0.04 1.89 2.18 2rlfA6 ILE 32 HG12 0.02 -0.04 0.03 -0.04 1.49 1.45 2rlfA6 ILE 32 HG13 0.01 0.00 0.03 -0.04 1.21 1.22 2rlfA6 ILE 32 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.77 2rlfA6 ILE 32 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 2rlfA6 ILE 33 H 0.02 0.62 -0.07 -0.55 8.25 8.27 2rlfA6 ILE 33 HA 0.03 -0.03 0.43 -0.75 4.18 3.85 2rlfA6 ILE 33 HB 0.03 0.16 0.30 -0.04 1.89 2.34 2rlfA6 ILE 33 HG12 0.02 -0.08 0.09 -0.04 1.49 1.48 2rlfA6 ILE 33 HG13 0.02 0.08 0.16 -0.04 1.21 1.43 2rlfA6 ILE 33 HG23 0.05 -0.04 -0.02 -0.04 0.93 0.88 2rlfA6 ILE 33 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.74 2rlfA6 GLY 34 H 0.03 0.47 -0.43 -0.55 8.43 7.95 2rlfA6 GLY 34 HA2 0.06 0.02 0.50 -0.51 4.01 4.08 2rlfA6 GLY 34 HA3 0.03 0.06 0.30 -0.51 4.01 3.90 2rlfA6 ILE 35 H 0.04 0.51 0.01 -0.55 8.25 8.26 2rlfA6 ILE 35 HA 0.05 -0.03 0.42 -0.75 4.18 3.87 2rlfA6 ILE 35 HB 0.03 0.10 0.20 -0.04 1.89 2.18 2rlfA6 ILE 35 HG12 0.03 -0.05 0.08 -0.04 1.49 1.50 2rlfA6 ILE 35 HG13 0.03 0.14 0.14 -0.04 1.21 1.48 2rlfA6 ILE 35 HG23 0.03 -0.02 0.02 -0.04 0.93 0.91 2rlfA6 ILE 35 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 2rlfA6 LEU 36 H 0.06 0.39 -0.70 -0.55 8.37 7.57 2rlfA6 LEU 36 HA 0.05 0.05 0.52 -0.75 4.35 4.21 2rlfA6 LEU 36 HB2 0.03 0.01 0.06 -0.04 1.64 1.70 2rlfA6 LEU 36 HB3 0.05 0.15 0.25 -0.04 1.64 2.06 2rlfA6 LEU 36 HG 0.01 -0.00 -0.17 -0.04 1.64 1.44 2rlfA6 LEU 36 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 2rlfA6 LEU 36 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 2rlfA6 HIS 37 H 0.14 0.52 0.16 -0.55 8.41 8.69 2rlfA6 HIS 37 HA 0.06 -0.02 0.38 -0.75 4.63 4.30 2rlfA6 HIS 37 HB2 0.03 0.07 0.21 -0.04 3.26 3.53 2rlfA6 HIS 37 HB3 0.04 0.04 0.08 -0.04 3.20 3.32 2rlfA6 HIS 37 HD2 0.01 0.00 0.03 -0.04 6.97 6.97 2rlfA6 HIS 37 HE1 0.04 -0.00 0.04 -0.04 7.75 7.79 2rlfA6 LEU 38 H 0.15 0.50 -0.58 -0.55 8.37 7.89 2rlfA6 LEU 38 HA 0.18 -0.00 0.45 -0.75 4.35 4.22 2rlfA6 LEU 38 HB2 0.07 0.08 0.08 -0.04 1.64 1.83 2rlfA6 LEU 38 HB3 0.08 -0.01 0.17 -0.04 1.64 1.84 2rlfA6 LEU 38 HG 0.09 -0.02 -0.21 -0.04 1.64 1.46 2rlfA6 LEU 38 HD13 0.12 -0.02 0.00 -0.04 0.93 1.00 2rlfA6 LEU 38 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 2rlfA6 ILE 39 H 0.08 0.50 0.07 -0.55 8.25 8.36 2rlfA6 ILE 39 HA 0.04 -0.06 0.38 -0.75 4.18 3.79 2rlfA6 ILE 39 HB 0.05 0.23 0.26 -0.04 1.89 2.38 2rlfA6 ILE 39 HG12 0.02 -0.06 0.10 -0.04 1.49 1.52 2rlfA6 ILE 39 HG13 0.04 -0.03 0.16 -0.04 1.21 1.34 2rlfA6 ILE 39 HG23 0.02 -0.03 -0.05 -0.04 0.93 0.84 2rlfA6 ILE 39 HD13 0.03 0.01 0.06 -0.04 0.88 0.94 2rlfA6 LEU 40 H 0.13 0.49 -0.78 -0.55 8.37 7.67 2rlfA6 LEU 40 HA 0.06 -0.00 0.43 -0.75 4.35 4.08 2rlfA6 LEU 40 HB2 0.11 0.15 0.07 -0.04 1.64 1.93 2rlfA6 LEU 40 HB3 0.13 -0.01 0.01 -0.04 1.64 1.72 2rlfA6 LEU 40 HG 0.03 -0.01 -0.05 -0.04 1.64 1.56 2rlfA6 LEU 40 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 2rlfA6 LEU 40 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 2rlfA6 TRP 41 H 0.39 0.63 0.15 -0.55 7.97 8.60 2rlfA6 TRP 41 HA 0.08 -0.01 0.39 -0.75 4.62 4.33 2rlfA6 TRP 41 HB2 0.11 -0.02 0.16 -0.04 3.23 3.44 2rlfA6 TRP 41 HB3 0.07 0.11 0.25 -0.04 3.23 3.62 2rlfA6 TRP 41 HD1 0.01 -0.01 -0.04 -0.04 7.22 7.14 2rlfA6 TRP 41 HE1 0.00 -0.02 -0.05 -0.04 10.20 10.09 2rlfA6 TRP 41 HE3 0.06 -0.00 0.06 -0.04 7.59 7.67 2rlfA6 TRP 41 HZ2 0.00 -0.00 -0.02 -0.04 7.44 7.38 2rlfA6 TRP 41 HZ3 0.04 0.01 -0.03 -0.04 7.13 7.11 2rlfA6 TRP 41 HH2 0.02 0.01 -0.02 -0.04 7.19 7.16 2rlfA6 ILE 42 H 0.04 0.54 -0.20 -0.55 8.25 8.09 2rlfA6 ILE 42 HA -0.59 0.02 0.41 -0.75 4.18 3.26 2rlfA6 ILE 42 HB -0.05 0.06 0.10 -0.04 1.89 1.95 2rlfA6 ILE 42 HG12 -0.05 -0.03 -0.00 -0.04 1.49 1.37 2rlfA6 ILE 42 HG13 0.06 0.08 0.02 -0.04 1.21 1.33 2rlfA6 ILE 42 HG23 -0.10 -0.01 -0.08 -0.04 0.93 0.70 2rlfA6 ILE 42 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.76 2rlfA6 LEU 43 H -0.05 0.62 -0.08 -0.55 8.37 8.31 2rlfA6 LEU 43 HA -0.03 -0.06 0.40 -0.75 4.35 3.90 2rlfA6 LEU 43 HB2 0.00 0.04 0.22 -0.04 1.64 1.86 2rlfA6 LEU 43 HB3 0.00 0.12 0.25 -0.04 1.64 1.97 2rlfA6 LEU 43 HG 0.02 -0.01 -0.17 -0.04 1.64 1.44 2rlfA6 LEU 43 HD13 0.03 -0.02 0.06 -0.04 0.93 0.96 2rlfA6 LEU 43 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2rlfA6 ASP 44 H -0.08 0.65 -0.35 -0.55 8.40 8.07 2rlfA6 ASP 44 HA -0.00 -0.00 0.49 -0.75 4.63 4.36 2rlfA6 ASP 44 HB2 -0.00 0.11 0.08 -0.04 2.71 2.86 2rlfA6 ASP 44 HB3 0.07 -0.08 0.08 -0.04 2.70 2.72 2rlfA6 ARG 45 H -0.44 0.48 -0.25 -0.55 8.46 7.69 2rlfA6 ARG 45 HA -0.32 0.03 0.53 -0.75 4.34 3.83 2rlfA6 ARG 45 HB2 -0.70 0.13 0.28 -0.04 1.90 1.57 2rlfA6 ARG 45 HB3 -0.37 -0.08 0.04 -0.04 1.80 1.34 2rlfA6 ARG 45 HG2 -2.00 0.01 -0.00 -0.04 1.67 -0.36 2rlfA6 ARG 45 HG3 -1.66 -0.06 -0.01 -0.04 1.67 -0.10 2rlfA6 ARG 45 HD2 -0.06 -0.03 0.01 -0.04 3.22 3.09 2rlfA6 ARG 45 HD3 -0.14 -0.04 0.02 -0.04 3.22 3.01 2rlfA6 LEU 46 H -0.10 0.44 -0.22 -0.55 8.37 7.94 2rlfA6 LEU 46 HA -0.01 0.07 0.57 -0.75 4.35 4.23 2rlfA6 LEU 46 HB2 0.02 0.09 0.05 -0.04 1.64 1.76 2rlfA6 LEU 46 HB3 -0.01 -0.06 0.12 -0.04 1.64 1.64 2rlfA6 LEU 46 HG -0.08 0.22 -0.01 -0.04 1.64 1.73 2rlfA6 LEU 46 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.81 2rlfA6 LEU 46 HD23 -0.08 -0.04 -0.13 -0.04 0.89 0.59 2rlfA6 PHE 47 H 0.15 0.27 -0.58 -0.55 8.34 7.62 2rlfA6 PHE 47 HA 0.01 0.03 0.40 -0.75 4.62 4.31 2rlfA6 PHE 47 HB2 0.01 0.07 0.15 -0.04 3.15 3.34 2rlfA6 PHE 47 HB3 0.04 0.07 0.14 -0.04 3.06 3.27 2rlfA6 PHE 47 HD2 0.06 0.02 0.08 -0.04 7.28 7.40 2rlfA6 PHE 47 HE2 0.05 -0.03 0.03 -0.04 7.38 7.38 2rlfA6 PHE 47 HZ 0.01 -0.03 0.02 -0.04 7.32 7.28 2rlfA6 PHE 48 H 0.13 0.31 -1.28 -0.55 8.34 6.94 2rlfA6 PHE 48 HA -0.02 0.04 0.53 -0.75 4.62 4.41 2rlfA6 PHE 48 HB2 -0.04 0.09 0.08 -0.04 3.15 3.24 2rlfA6 PHE 48 HB3 -0.06 -0.01 0.20 -0.04 3.06 3.15 2rlfA6 PHE 48 HD2 -0.05 -0.01 0.06 -0.04 7.28 7.23 2rlfA6 PHE 48 HE2 -0.05 -0.06 -0.00 -0.04 7.38 7.22 2rlfA6 PHE 48 HZ -0.04 -0.08 -0.01 -0.04 7.32 7.15 2rlfA6 LYS 49 H -0.27 0.38 -0.00 -0.55 8.42 7.97 2rlfA6 LYS 49 HA -0.28 0.13 0.56 -0.75 4.32 3.98 2rlfA6 LYS 49 HB2 -0.20 0.02 0.23 -0.04 1.87 1.88 2rlfA6 LYS 49 HB3 -0.22 -0.06 0.18 -0.04 1.79 1.65 2rlfA6 LYS 49 HG2 -0.46 0.04 -0.16 -0.04 1.46 0.83 2rlfA6 LYS 49 HG3 -0.78 0.18 -0.01 -0.04 1.46 0.81 2rlfA6 LYS 49 HD2 -0.93 0.02 0.01 -0.04 1.69 0.76 2rlfA6 LYS 49 HD3 -0.28 -0.06 0.04 -0.04 1.68 1.33 2rlfA6 LYS 49 HE2 -0.22 -0.01 0.00 -0.04 2.99 2.72 2rlfA6 LYS 49 HE3 -0.33 0.03 -0.02 -0.04 2.99 2.63 2rlfA6 SER 50 H -0.16 0.07 0.15 -0.55 8.46 7.98 2rlfA6 SER 50 HA -0.24 0.24 0.74 -0.75 4.49 4.48 2rlfA6 SER 50 HB2 -0.00 -0.14 0.03 -0.04 3.95 3.80 2rlfA6 SER 50 HB3 -0.06 0.00 0.17 -0.04 3.93 4.00 2rlfA6 ILE 51 H -0.09 0.14 0.22 -0.55 8.25 7.96 2rlfA6 ILE 51 HA -0.08 0.25 0.84 -0.75 4.18 4.43 2rlfA6 ILE 51 HB -0.13 -0.00 0.12 -0.04 1.89 1.84 2rlfA6 ILE 51 HG12 -0.15 0.03 0.01 -0.04 1.49 1.34 2rlfA6 ILE 51 HG13 -0.21 0.06 -0.20 -0.04 1.21 0.82 2rlfA6 ILE 51 HG23 -0.29 0.00 -0.05 -0.04 0.93 0.55 2rlfA6 ILE 51 HD13 -0.01 0.01 -0.00 -0.04 0.88 0.83 2rlfA6 TYR 52 H 0.08 0.06 0.12 -0.55 8.29 8.01 2rlfA6 TYR 52 HA -0.06 0.10 0.42 -0.75 4.56 4.26 2rlfA6 TYR 52 HB2 -0.05 -0.00 0.16 -0.04 3.06 3.12 2rlfA6 TYR 52 HB3 -0.00 0.05 -0.02 -0.04 2.98 2.97 2rlfA6 TYR 52 HD2 -0.03 0.00 -0.00 -0.04 7.15 7.08 2rlfA6 TYR 52 HE2 0.03 0.04 0.02 -0.04 6.85 6.90 2rlfA6 ARG 53 H 0.16 0.03 -0.67 -0.55 8.46 7.43 2rlfA6 ARG 53 HA 0.11 0.11 0.38 -0.75 4.34 4.19 2rlfA6 ARG 53 HB2 0.23 0.07 -0.01 -0.04 1.90 2.15 2rlfA6 ARG 53 HB3 0.04 0.07 -0.02 -0.04 1.80 1.84 2rlfA6 ARG 53 HG2 0.10 -0.04 -0.08 -0.04 1.67 1.61 2rlfA6 ARG 53 HG3 0.07 -0.05 -0.04 -0.04 1.67 1.61 2rlfA6 ARG 53 HD2 0.03 0.05 -0.00 -0.04 3.22 3.26 2rlfA6 ARG 53 HD3 0.03 0.04 -0.02 -0.04 3.22 3.23 2rlfA6 PHE 54 H 0.50 0.17 -0.18 -0.55 8.34 8.28 2rlfA6 PHE 54 HA 0.12 0.08 0.40 -0.75 4.62 4.46 2rlfA6 PHE 54 HB2 0.17 0.09 0.18 -0.04 3.15 3.55 2rlfA6 PHE 54 HB3 0.20 0.00 0.01 -0.04 3.06 3.23 2rlfA6 PHE 54 HD2 0.08 -0.06 0.04 -0.04 7.28 7.30 2rlfA6 PHE 54 HE2 0.10 0.01 0.02 -0.04 7.38 7.47 2rlfA6 PHE 54 HZ 0.12 0.03 0.02 -0.04 7.32 7.45 2rlfA6 PHE 55 H 0.38 0.28 -0.30 -0.55 8.34 8.14 2rlfA6 PHE 55 HA -0.01 0.05 0.47 -0.75 4.62 4.39 2rlfA6 PHE 55 HB2 -0.29 -0.02 0.17 -0.04 3.15 2.98 2rlfA6 PHE 55 HB3 -0.28 0.04 -0.00 -0.04 3.06 2.78 2rlfA6 PHE 55 HD2 -0.00 -0.04 -0.06 -0.04 7.28 7.14 2rlfA6 PHE 55 HE2 0.03 0.01 -0.02 -0.04 7.38 7.35 2rlfA6 PHE 55 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 2rlfA6 GLU 56 H -0.12 0.51 0.04 -0.55 8.60 8.49 2rlfA6 GLU 56 HA -0.05 0.04 0.30 -0.75 4.29 3.82 2rlfA6 GLU 56 HB2 -0.09 -0.02 0.15 -0.04 2.09 2.09 2rlfA6 GLU 56 HB3 0.05 0.02 0.03 -0.04 1.99 2.05 2rlfA6 GLU 56 HG2 0.04 0.07 0.02 -0.04 2.34 2.43 2rlfA6 GLU 56 HG3 0.07 -0.04 0.06 -0.04 2.34 2.38 2rlfA6 HIS 57 H 0.12 0.19 -0.91 -0.55 8.41 7.27 2rlfA6 HIS 57 HA -0.04 -0.01 0.36 -0.75 4.63 4.19 2rlfA6 HIS 57 HB2 -0.09 0.13 0.08 -0.04 3.26 3.35 2rlfA6 HIS 57 HB3 -0.09 0.04 0.10 -0.04 3.20 3.21 2rlfA6 HIS 57 HD2 -0.13 -0.02 -0.05 -0.04 6.97 6.73 2rlfA6 HIS 57 HE1 -0.04 -0.04 -0.01 -0.04 7.75 7.62 2rlfA6 GLY 58 H 0.03 0.43 0.01 -0.55 8.43 8.35 2rlfA6 GLY 58 HA2 -0.14 -0.04 0.40 -0.51 4.01 3.73 2rlfA6 GLY 58 HA3 -0.10 -0.05 0.37 -0.51 4.01 3.72 2rlfA6 LEU 59 H -0.10 0.39 -0.09 -0.55 8.37 8.03 2rlfA6 LEU 59 HA -0.07 0.03 0.50 -0.75 4.35 4.05 2rlfA6 LEU 59 HB2 -0.07 0.02 0.08 -0.04 1.64 1.63 2rlfA6 LEU 59 HB3 -0.04 -0.02 0.10 -0.04 1.64 1.63 2rlfA6 LEU 59 HG -0.11 -0.03 -0.04 -0.04 1.64 1.42 2rlfA6 LEU 59 HD13 -0.09 -0.02 -0.01 -0.04 0.93 0.77 2rlfA6 LEU 59 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.80 2rlfA6 LYS 60 H -0.08 0.35 0.11 -0.55 8.42 8.25 2rlfA6 LYS 60 HA -0.04 0.21 0.31 -0.75 4.32 4.05 2rlfA6 LYS 60 HB2 -0.11 0.18 0.10 -0.04 1.87 2.00 2rlfA6 LYS 60 HB3 -0.06 -0.08 0.11 -0.04 1.79 1.72 2rlfA6 LYS 60 HG2 -0.03 -0.06 0.07 -0.04 1.46 1.40 2rlfA6 LYS 60 HG3 -0.04 0.05 0.05 -0.04 1.46 1.48 2rlfA6 LYS 60 HD2 -0.07 0.01 0.05 -0.04 1.69 1.65 2rlfA6 LYS 60 HD3 -0.03 -0.06 0.04 -0.04 1.68 1.59 2rlfA6 LYS 60 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 2rlfA6 LYS 60 HE3 -0.07 0.06 0.03 -0.04 2.99 2.98